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| Other Sizes |
| Targets |
2-Methylcyclopentane-1,3-dione does not have a defined pharmacological receptor target, as it is primarily a chemical intermediate rather than a therapeutic agent. Its utility lies in its chemical reactivity as a cyclic diketone, which can be used in various organic transformations. The compound has been used as a reactant in studies of mammalian carboxylesterase inhibitors, but it does not have intrinsic pharmacological activity itself. Its primary applications are in organic synthesis and steroid chemistry.
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|---|---|
| ln Vitro |
In vitro, 2-methylcyclopentane-1,3-dione serves as a chemical intermediate for the synthesis of steroids and other complex organic molecules. It is an efficient synthon for the synthesis of (±)-α-cuparenone. The alkylation of 2-methylcyclopentane-1,3-dione with 2-(1-naphthyl)ethyl bromide gives only the O-alkylation product. It has been used as a reactant in the identification and characterization of benzil analogues as inhibitors of mammalian carboxylesterases. No specific pharmacological activities have been reported.
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| ln Vivo |
No in vivo pharmacological activity has been reported for 2-methylcyclopentane-1,3-dione, as it is not intended for therapeutic use. Its applications are confined to chemical synthesis, where it serves as a building block for the preparation of steroids and other complex molecules. The compound is not administered to animals for pharmacological evaluation. Its role in research is strictly as a chemical intermediate.
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| Enzyme Assay |
Non-cellular assays are not applicable for this compound, as it is a chemical intermediate and is not evaluated in pharmacological binding assays. Its characterization typically involves analytical methods such as NMR, HPLC, and mass spectrometry to confirm structure and purity. The compound's identity and purity are verified using standard organic chemistry analytical techniques. No receptor binding or enzyme inhibition assays are performed with this diketone.
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| Cell Assay |
Cell-based assays are not performed with 2-methylcyclopentane-1,3-dione as a test article. It is used in the chemical synthesis of compounds that are subsequently evaluated for biological activity. The intermediate itself is not tested in cell-based assays, as it is a synthetic precursor rather than a pharmacologically active compound. Its primary use is in organic synthesis for the preparation of complex molecules including steroids.
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| Animal Protocol |
In vivo animal studies are not conducted with 2-methylcyclopentane-1,3-dione as a primary test agent. It is used in the chemical synthesis of compounds that are then evaluated in animal models. The intermediate itself is not administered to animals. Its role in research is strictly as a chemical building block for organic synthesis.
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| ADME/Pharmacokinetics |
Pharmacokinetic data are not applicable for this compound, as it is a chemical intermediate rather than a drug candidate. The compound has a molecular weight of 112.13 g/mol and a LogP of -0.8 at 30°C and pH 7.66, indicating relatively high aqueous solubility. No pharmacokinetic parameters have been characterized for this intermediate.
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| Toxicity/Toxicokinetics |
2-Methylcyclopentane-1,3-dione is an irritant. It causes irritation to eyes, respiratory system, and skin (R36/37/38). Safety precautions include avoiding breathing dust (S22), avoiding contact with skin and eyes (S24/25), wearing suitable protective clothing (S36), and in case of contact with eyes, rinse immediately with plenty of water and seek medical advice (S26). The compound is classified as a combustible solid (Storage Class 11).
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| References | |
| Additional Infomation |
2-Methylcyclopentane-1,3-dione is a research chemical, not an approved pharmaceutical drug. It is a key intermediate for the total synthesis of steroids and an efficient synthon for the synthesis of (±)-α-cuparenone. The compound has been used as a reactant in the identification and characterization of benzil analogues as inhibitors of mammalian carboxylesterases. It is a versatile building block in organic synthesis and is available as a high-purity research chemical. It is not intended for human therapeutic use.
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| Molecular Formula |
C6H8O2
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|---|---|
| Molecular Weight |
112.13
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| Exact Mass |
112.052
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| CAS # |
765-69-5
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| PubChem CID |
13005
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| Appearance |
White to off-white solid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
218.0±23.0 °C at 760 mmHg
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| Melting Point |
212-215 °C(lit.)
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| Flash Point |
78.5±19.6 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.463
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| LogP |
-0.78
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
122
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1C([H])([H])C([H])([H])C(C1([H])C([H])([H])[H])=O
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| InChi Key |
HXZILEQYFQYQCE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
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| Chemical Name |
2-methylcyclopentane-1,3-dione
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| Synonyms |
2-Methylcyclopentane-1,3-dione
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (891.82 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.30 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (22.30 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (22.30 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 8.9182 mL | 44.5911 mL | 89.1822 mL | |
| 5 mM | 1.7836 mL | 8.9182 mL | 17.8364 mL | |
| 10 mM | 0.8918 mL | 4.4591 mL | 8.9182 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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